(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate

C16H17BrN2O4 — CID 46528616

IUPAC(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(Br)cc1/C=C/C(=O)OCc1nc(C(C)C)no1
InChIInChI=1S/C16H17BrN2O4/c1-10(2)16-18-14(23-19-16)9-22-15(20)7-4-11-8-12(17)5-6-13(11)21-3/h4-8,10H,9H2,1-3H3/b7-4+
InChIKeyHTLWVIZGIDAWTA-QPJJXVBHSA-N
MW381.23 g/mol
LogP3.72
Rot. Bonds6

About (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate

(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate (PubChem CID 46528616) has the molecular formula C16H17BrN2O4 and a molecular weight of 381.23 g/mol. Its IUPAC name is (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
PubChem CID46528616
Molecular FormulaC16H17BrN2O4
Molecular Weight381.23 g/mol
Exact Mass380.04
IUPAC Name(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(Br)cc1/C=C/C(=O)OCc1nc(C(C)C)no1
InChIInChI=1S/C16H17BrN2O4/c1-10(2)16-18-14(23-19-16)9-22-15(20)7-4-11-8-12(17)5-6-13(11)21-3/h4-8,10H,9H2,1-3H3/b7-4+
InChIKeyHTLWVIZGIDAWTA-QPJJXVBHSA-N
XLogP3.72
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.23
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5-phenyl-1,3-oxazol-2-yl)methyl (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
CID 7971522
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(3,4-dimethoxyphenyl)acetate
CID 55540151
(3-chlorophenyl)methyl (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
CID 7485964
[2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
CID 7971447
(2-cyanophenyl)methyl (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
CID 7571341
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
CID 8945737
[2-(tert-butylamino)-2-oxoethyl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
CID 7971426
(4-bromo-2-fluorophenyl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7653657
(3,4-dimethoxyphenyl)methyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 9097003
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 9487673
[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
CID 7485982
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
CID 7971512

Frequently Asked Questions

What is the IUPAC name of (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate?
The IUPAC name of (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate (CID 46528616) is (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate?
The canonical SMILES for (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate is COc1ccc(Br)cc1/C=C/C(=O)OCc1nc(C(C)C)no1.
What is the InChIKey of (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate?
The InChIKey is HTLWVIZGIDAWTA-QPJJXVBHSA-N. The full InChI is InChI=1S/C16H17BrN2O4/c1-10(2)16-18-14(23-19-16)9-22-15(20)7-4-11-8-12(17)5-6-13(11)21-3/h4-8,10H,9H2,1-3H3/b7-4+.
What are the key properties of (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate?
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate has a molecular weight of 381.23 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 46528616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).